CID 87829814

C28H21AsCl4NO4 — CID 87829814

IUPAC—
SMILESO=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl.O=C(O)Cc1ccccc1[As]c1c(Cl)cccc1Cl
InChIInChI=1S/C14H10AsCl2O2.C14H11Cl2NO2/c16-11-6-3-7-12(17)14(11)15-10-5-2-1-4-9(10)8-13(18)19;15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7H,8H2,(H,18,19);1-7,17H,8H2,(H,18,19)
InChIKeyCERSRNGMMLHLTP-UHFFFAOYSA-N
MW652.21 g/mol
LogP6.64
Rot. Bonds8

About CID 87829814

CID 87829814 (PubChem CID 87829814) has the molecular formula C28H21AsCl4NO4 and a molecular weight of 652.21 g/mol.

Molecular Properties

Compound NameCID 87829814
PubChem CID87829814
Molecular FormulaC28H21AsCl4NO4
Molecular Weight652.21 g/mol
Exact Mass649.94
IUPAC Name—
SMILESO=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl.O=C(O)Cc1ccccc1[As]c1c(Cl)cccc1Cl
InChIInChI=1S/C14H10AsCl2O2.C14H11Cl2NO2/c16-11-6-3-7-12(17)14(11)15-10-5-2-1-4-9(10)8-13(18)19;15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7H,8H2,(H,18,19);1-7,17H,8H2,(H,18,19)
InChIKeyCERSRNGMMLHLTP-UHFFFAOYSA-N
XLogP6.64
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.21
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 87829814?
The IUPAC name of CID 87829814 (CID 87829814) is not available.
What is the SMILES notation for CID 87829814?
The canonical SMILES for CID 87829814 is O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl.O=C(O)Cc1ccccc1[As]c1c(Cl)cccc1Cl.
What is the InChIKey of CID 87829814?
The InChIKey is CERSRNGMMLHLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10AsCl2O2.C14H11Cl2NO2/c16-11-6-3-7-12(17)14(11)15-10-5-2-1-4-9(10)8-13(18)19;15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7H,8H2,(H,18,19);1-7,17H,8H2,(H,18,19).
What are the key properties of CID 87829814?
CID 87829814 has a molecular weight of 652.21 g/mol, XLogP of 6.64, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87829814 is sourced from PubChem (CID 87829814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).